Molecule

ID:2444

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₂N₆O₅S
Molecular Mass
492.59168
Exact Mass
492.21548915
Charge
0
InChI
InChI=1S/C22H32N6O5S/c23-22(25-31)26-10-8-16(9-11-26)12-24-21(30)19-7-6-18-13-27(14-20(29)28(18)19)34(32,33)15-17-4-2-1-3-5-17/h1-5,16,18-19,31H,6-15H2,(H2,23,25)(H,24,30)/t18-,19-/m0/s1
InChIKey
DHTSUHWLPAEEQB-OALUTQOASA-N
Canonic Smiles
O/N=C(/N1CCC(CC1)CNC(=O)[C@@H]1CC[C@@H]2N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1)\N
Isomeric Smiles
N/C(=N\O)/N1CCC(CC1)CNC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)S(=O)(=O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
13.146958
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-2.7966642
LogD (pH = 7.4)
-1.3417366
Log P
-1.0953275
Molar Refractivity
125.6467
Polarizability
49.142803
Polar Surface Area
148.64
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.02
LOG S
-2.67
Solubility (Water)
1.06e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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